[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

C43H67NO12Si — CID 89159621

IUPAC[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)CC(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C43H67NO12Si/c1-11-38(54-42(48)53-36-21-19-34(20-22-36)44(50)51)32(8)27-35(46)26-29(5)16-15-17-30(6)41-31(7)18-23-39(52-33(9)45)43(10,49)25-24-37(28-40(47)55-41)56-57(12-2,13-3)14-4/h15-23,29,31-32,35,37-39,41,46,49H,11-14,24-28H2,1-10H3/b16-15+,23-18+,30-17+
InChIKeyDFFHVEUUJHODIL-IGICLWIBSA-N
MW818.09 g/mol
LogP9.17
Rot. Bonds18

About [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate

[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (PubChem CID 89159621) has the molecular formula C43H67NO12Si and a molecular weight of 818.09 g/mol. Its IUPAC name is [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.

Molecular Properties

Compound Name[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
PubChem CID89159621
Molecular FormulaC43H67NO12Si
Molecular Weight818.09 g/mol
Exact Mass817.44
IUPAC Name[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate
SMILESCCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)CC(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(O)C(OC(C)=O)/C=C/C1C
InChIInChI=1S/C43H67NO12Si/c1-11-38(54-42(48)53-36-21-19-34(20-22-36)44(50)51)32(8)27-35(46)26-29(5)16-15-17-30(6)41-31(7)18-23-39(52-33(9)45)43(10,49)25-24-37(28-40(47)55-41)56-57(12-2,13-3)14-4/h15-23,29,31-32,35,37-39,41,46,49H,11-14,24-28H2,1-10H3/b16-15+,23-18+,30-17+
InChIKeyDFFHVEUUJHODIL-IGICLWIBSA-N
XLogP9.17
TPSA180.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.09
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The IUPAC name of [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate (CID 89159621) is [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate.
What is the SMILES notation for [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The canonical SMILES for [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is CCC(OC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)CC(O)CC(C)/C=C/C=C(\C)C1OC(=O)CC(O[Si](CC)(CC)CC)CCC(C)(O)C(OC(C)=O)/C=C/C1C.
What is the InChIKey of [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
The InChIKey is DFFHVEUUJHODIL-IGICLWIBSA-N. The full InChI is InChI=1S/C43H67NO12Si/c1-11-38(54-42(48)53-36-21-19-34(20-22-36)44(50)51)32(8)27-35(46)26-29(5)16-15-17-30(6)41-31(7)18-23-39(52-33(9)45)43(10,49)25-24-37(28-40(47)55-41)56-57(12-2,13-3)14-4/h15-23,29,31-32,35,37-39,41,46,49H,11-14,24-28H2,1-10H3/b16-15+,23-18+,30-17+.
What are the key properties of [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate?
[(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate has a molecular weight of 818.09 g/mol, XLogP of 9.17, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7-hydroxy-2-[(2E,4E)-8-hydroxy-6,10-dimethyl-11-(4-nitrophenoxy)carbonyloxytrideca-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-10-triethylsilyloxy-1-oxacyclododec-4-en-6-yl] acetate is sourced from PubChem (CID 89159621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).